Compound Detail
CHEMBL3740286
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CCCN(CCN1CCN(c2c(Cl)ccc3[nH]ccc23)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3740286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWMNUBBJKNQYHX-LMOVPXPDSA-N |
| Parent Compound | CHEMBL3742427 |
| Active Moiety | CHEMBL3742427 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.1
MW (Da)
4.25
ALogP
6
HBA
2
HBD
64.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.41
Ki 2 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 8.41 | 8.41 | 3.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 7.49 | 7.49 | 32.7 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.13 | 7.13 | 74.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.87 | nM | 9.06 | Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed ... | 26555041 |
| D(3) dopamine receptor | EC50 | = | 3.93 | nM | 8.41 | Agonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS b... | 26555041 |
| D(2) dopamine receptor | EC50 | = | 32.7 | nM | 7.49 | Agonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS b... | 26555041 |
| D(2) dopamine receptor | Ki | = | 74.5 | nM | 7.13 | Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed... | 26555041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26555041 | 10.1021/acs.jmedchem.5b01031 | D(2) dopamine receptor | 3 |
| 26555041 | 10.1021/acs.jmedchem.5b01031 | D(3) dopamine receptor | 3 |
| 26555041 | 10.1021/acs.jmedchem.5b01031 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine